N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}-2-(2-phenyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 580226
• 分子式: C29H30N2O3S2
• 平均质量: 518.6901
• 单一同位素质量: 518.16978483
• SMILES: n1c(scc1CC(=O)N(Cc1cc(OCc2sccc2)c(cc1)OC)C1CCCC1)c1ccccc1
• Canonical SMILES: COc1ccc(cc1OCc1cccs1)CN(C(=O)Cc1csc(n1)c1ccccc1)C1CCCC1
• InChI: InChI=1S/C29H30N2O3S2/c1-33-26-14-13-21(16-27(26)34-19-25-12-7-15-35-25)18-31(24-10-5-6-11-24)28(32)17-23-20-36-29(30-23)22-8-3-2-4-9-22/h2-4,7-9,12-16,20,24H,5-6,10-11,17-19H2,1H3
• InChIKey: AELBZRTYRPLAMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
• 别名: N-cyclopentyl-N-[4-methoxy-3-(2-thienylmethoxy)benzyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.7218547
• LogD (pH = 7.4): 6.722002
• Log P: 6.722004
• 摩尔折射率: 154.3739 cm^3
• 极化性: 56.457253 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.52
• LOG S: -8.0
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9